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The role of the capping bond effect on pyclen natY3+/90Y3+ chelates: full control of the regiospecific N-functionalization makes the difference
(Royal Society of Chemistry, 2017-09-07)
[Abstract] Thanks to a smart regiospecific N-functionalization, a pyclen based ligand bearing one picolinate and two acetate arms organized in a dissymmetric manner was synthesized for Y3+ complexation, and compared to its ...
Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications
(Elsevier, 2012-11-01)
[Abstract] A set of 15 lanthanide-containing model systems was used to evaluate the performance of 15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP, BH&HLYP, B3PW91, BB95, mPWB95, TPSS, ...
Understanding stability trends along the lanthanide series
(Wiley, 2014-04-01)
[Abstract] The stability trends across the lanthanide series of complexes with the polyaminocarboxylate ligands TETA4− (H4TETA=2,2′,2′′,2′′′‐(1,4,8,11 tetraazacyclotetradecane‐1,4,8,11‐tetrayl)tetraacetic acid), BCAED4− ...
Recognition of AMP, ADP and ATP through cooperative binding by Cu(II) and Zn(II) complexes containing urea and/or phenylboronic acid moieties
(MDPI, 2018)
[Abstract] We report a series of Cu(II) and Zn(II) complexes with different ligands containing a dipicolyl unit functionalized with urea groups that may contain or not a phenylboronic acid function. These complexes were ...
Macrocyclic receptor showing improved PbII/ZnII and PbII/CaII selectivities
(Wiley, 2010-05-31)
[Abstract] Herein we report on the macrocyclic receptor N,N′‐bis[(6‐carboxy‐2‐pyridyl)methyl]‐1,10‐diaza‐15‐crown‐5 (H2bp15c5) and its coordination properties towards ZnII, CdII, PbII, and CaII. The stability constants of ...
17O and 1H relaxometric and DFT study of hyperfine coupling constants in [Mn(H2O)6]2+
(Royal Society of Chemistry, 2014-01-06)
[Abstract] Nuclear Magnetic Relaxation Dispersion (NMRD) profiles and 17O NMR chemical shifts and transverse relaxation rates of aqueous solutions of [Mn(H2O)6]2+ were recorded to determine the parameters governing the ...
Highly relaxing gadolinium based MRI contrast agents responsive to Mg2+ sensing
(Royal Society of Chemistry, 2012-04-28)
[Abstract] A Gd complex based on a polyphosphonated pyridyl ligand shows a very high stability in aqueous solution (logKEuL = 25.7), a high relaxivity (8.5 mM−1 s−1 at 25 °C and 20 MHz) and a marked and selective relaxivity ...
Water exchange rates and mechanisms in tetrahedral [Be(H2O)4]2+ and [Li(H2O)4]+ complexes using DFT methods and cluster‐continuum models
(Wiley, 2016-10-05)
[Abstract] The water exchange reactions in aquated Li+ and Be2+ ions were investigated with density functional theory calculations performed using the [Li(H2O)4]+·14H2O and [Be(H2O)4]2+·8H2O systems and a cluster‐continuum ...
Definition of an intramolecular Eu‐to‐Eu energy transfer within a discrete [Eu2L] complex in solution
(Wiley, 2012-06-25)
[Abstract] Ligand L, based on two do3a moieties linked by the methylene groups of 6,6′‐dimethyl‐2,2′‐bipyridine, was synthesized and characterized. The addition of Ln salts to an aqueous solution of L (0.01 M Tris‐HCl, pH ...
Optimising the relaxivities of Mn2+ complexes by targeting human serum albumin (HSA)
(Royal Society of Chemistry, 2017-07-14)
[Abstract] We report two novel macrocyclic ligands based on the 1,4-DO2AM platform (1,4-DO2AM = 2,2′-(1,4,7,10-tetraazacyclododecane-1,4-diyl)diacetamide) and containing two benzyl groups attached either to the nitrogen ...